7-[2-(2-methylbutanoyloxy)naphthalen-1-yl]heptanoic acid

C22H28O4 — CID 142012399

IUPAC7-[2-(2-methylbutanoyloxy)naphthalen-1-yl]heptanoic acid
SMILESCCC(C)C(=O)Oc1ccc2ccccc2c1CCCCCCC(=O)O
InChIInChI=1S/C22H28O4/c1-3-16(2)22(25)26-20-15-14-17-10-8-9-11-18(17)19(20)12-6-4-5-7-13-21(23)24/h8-11,14-16H,3-7,12-13H2,1-2H3,(H,23,24)
InChIKeyOXZRMAUACWZZFP-UHFFFAOYSA-N
MW356.46 g/mol
LogP5.37
Rot. Bonds10

About 7-[2-(2-methylbutanoyloxy)naphthalen-1-yl]heptanoic acid

7-[2-(2-methylbutanoyloxy)naphthalen-1-yl]heptanoic acid (PubChem CID 142012399) has the molecular formula C22H28O4 and a molecular weight of 356.46 g/mol. Its IUPAC name is 7-[2-(2-methylbutanoyloxy)naphthalen-1-yl]heptanoic acid.

Molecular Properties

Compound Name7-[2-(2-methylbutanoyloxy)naphthalen-1-yl]heptanoic acid
PubChem CID142012399
Molecular FormulaC22H28O4
Molecular Weight356.46 g/mol
Exact Mass356.20
IUPAC Name7-[2-(2-methylbutanoyloxy)naphthalen-1-yl]heptanoic acid
SMILESCCC(C)C(=O)Oc1ccc2ccccc2c1CCCCCCC(=O)O
InChIInChI=1S/C22H28O4/c1-3-16(2)22(25)26-20-15-14-17-10-8-9-11-18(17)19(20)12-6-4-5-7-13-21(23)24/h8-11,14-16H,3-7,12-13H2,1-2H3,(H,23,24)
InChIKeyOXZRMAUACWZZFP-UHFFFAOYSA-N
XLogP5.37
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.46
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

3-(2-ethoxynaphthalen-1-yl)propanoic acid
CID 9149906
11-acridin-9-ylundecanoic acid
CID 10737446
2-[1-(2-aminoethyl)naphthalen-2-yl]oxybutanoic acid
CID 64663403
7-(2-cyclopentylsulfanylnaphthalen-1-yl)heptanoic acid
CID 151999185
10-(1-hydroxynaphthalen-2-yl)decanoic acid
CID 151914986
(2-ethoxyphenyl) 2-methylbutanoate
CID 118040361
3-[2-[2-(2,3,6-trimethylphenoxy)ethoxy]naphthalen-1-yl]propanoic acid
CID 22683302
3-[2-[2-(2-methoxyphenoxy)ethoxy]naphthalen-1-yl]propanoic acid
CID 22681770
(10-bromoanthracen-9-yl) 2-methylbutanoate
CID 58341696
(2,4-dimethylphenyl) 2-methylbutanoate
CID 20826576
iron;1-octylnaphthalene-2-carboxylic acid
CID 159193184
phenyl 2-methylbutanoate;trimethylalumane
CID 155613755

Frequently Asked Questions

What is the IUPAC name of 7-[2-(2-methylbutanoyloxy)naphthalen-1-yl]heptanoic acid?
The IUPAC name of 7-[2-(2-methylbutanoyloxy)naphthalen-1-yl]heptanoic acid (CID 142012399) is 7-[2-(2-methylbutanoyloxy)naphthalen-1-yl]heptanoic acid.
What is the SMILES notation for 7-[2-(2-methylbutanoyloxy)naphthalen-1-yl]heptanoic acid?
The canonical SMILES for 7-[2-(2-methylbutanoyloxy)naphthalen-1-yl]heptanoic acid is CCC(C)C(=O)Oc1ccc2ccccc2c1CCCCCCC(=O)O.
What is the InChIKey of 7-[2-(2-methylbutanoyloxy)naphthalen-1-yl]heptanoic acid?
The InChIKey is OXZRMAUACWZZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O4/c1-3-16(2)22(25)26-20-15-14-17-10-8-9-11-18(17)19(20)12-6-4-5-7-13-21(23)24/h8-11,14-16H,3-7,12-13H2,1-2H3,(H,23,24).
What are the key properties of 7-[2-(2-methylbutanoyloxy)naphthalen-1-yl]heptanoic acid?
7-[2-(2-methylbutanoyloxy)naphthalen-1-yl]heptanoic acid has a molecular weight of 356.46 g/mol, XLogP of 5.37, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(2-methylbutanoyloxy)naphthalen-1-yl]heptanoic acid is sourced from PubChem (CID 142012399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).